N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide

C21H18FN3O3S — CID 5301637

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(F)c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18FN3O3S/c1-14-20(21(26)25(24(14)2)15-8-4-3-5-9-15)23-29(27,28)19-13-12-18(22)16-10-6-7-11-17(16)19/h3-13,23H,1-2H3
InChIKeyCBNUBOPQGPCQQL-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.58
Rot. Bonds4

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide (PubChem CID 5301637) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide
PubChem CID5301637
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide
SMILESCc1c(NS(=O)(=O)c2ccc(F)c3ccccc23)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C21H18FN3O3S/c1-14-20(21(26)25(24(14)2)15-8-4-3-5-9-15)23-29(27,28)19-13-12-18(22)16-10-6-7-11-17(16)19/h3-13,23H,1-2H3
InChIKeyCBNUBOPQGPCQQL-UHFFFAOYSA-N
XLogP3.58
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide (CID 5301637) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide is Cc1c(NS(=O)(=O)c2ccc(F)c3ccccc23)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide?
The InChIKey is CBNUBOPQGPCQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c1-14-20(21(26)25(24(14)2)15-8-4-3-5-9-15)23-29(27,28)19-13-12-18(22)16-10-6-7-11-17(16)19/h3-13,23H,1-2H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide has a molecular weight of 411.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-fluoronaphthalene-1-sulfonamide is sourced from PubChem (CID 5301637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).